Crystallography Open Database

Information card for entry 7035949

Preview

Coordinates	7035949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H76 F2 Ni2 O P4
Calculated formula	C45 H76 F2 Ni2 O P4
SMILES	c1(ccc(cc1)F)[CH]1=[CH](C(=O)[CH]2=[CH](c3ccc(cc3)F)[Ni]32[P](CC[P]3(C(C)C)C(C)C)(C(C)C)C(C)C)[Ni]21[P](CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	Tandem hydrogenation and condensation of fluorinated α,β-unsaturated ketones with primary amines, catalyzed by nickel.
Authors of publication	Castellanos-Blanco, Nahury; Flores-Alamo, Marcos; García, Juventino J
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	35
Pages of publication	15653 - 15663
a	14.4964 ± 0.0008 Å
b	15.4616 ± 0.0009 Å
c	21.4898 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4816.7 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
161305 (current)	2015-10-09	cif/ Updating files of 7035948, 7035949, 7035950 Original log message: Adding full bibliography for 7035948--7035950.cif.	7035949.cif
152503	2015-07-24	cif/ Adding structures of 7035948, 7035949, 7035950 via cif-deposit CGI script.	7035949.cif